Information card for entry 4510756

Structure parameters

• Common name: Febuxostat-Nicotinamide
• Chemical name: 2-(3-cyano-4-isobutyloxy)-phenyl-4-methyl-5-thiazolecarboxylic acid-pyridine-3-carboxamide : Nicotinamide (1:1)
• Formula: C22 H22 N4 O4 S
• Calculated formula: C22 H22 N4 O4 S
• SMILES: s1c(nc(C)c1C(=O)O)c1ccc(OCC(C)C)c(C#N)c1.O=C(N)c1cnccc1
• Title of publication: Soluble Cocrystals of the Xanthine Oxidase Inhibitor Febuxostat
• Authors of publication: Maddileti, D.; Jayabun, S. K.; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 3188
• a: 6.9957 ± 0.0005 Å
• b: 11.6356 ± 0.0011 Å
• c: 13.7925 ± 0.0011 Å
• α: 102.644 ± 0.007°
• β: 91.221 ± 0.006°
• γ: 90.41 ± 0.007°
• Cell volume: 1095.14 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No